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Commits on Jan 28, 2020

• BUG: add missing MINAO definition

  bogdanoff

  committed
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Commits on Jan 2, 2020

• MAINT: add valence spaces for all atoms for IBO localization

  bogdanoff

  committed
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Commits on Dec 8, 2019

• Add vvo/livvo example

  shivupa

  committed
  2ce05e1

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• Update tests

  shivupa

  committed
  d46b42c

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• Restructure IBO and add vvo/livvo

  shivupa

  committed
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Commits on Nov 9, 2019

• Add doc for boys localization

  sunqm

  committed
  2eed569

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Commits on Jul 25, 2019

• Update dump_flags api (issue #391)

  sunqm

  committed
  47b54c1

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Commits on Apr 21, 2019

• Update orbital localizer tests

  sunqm

  committed
  b9c7026

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• Restore travis config

  sunqm

  committed
  da2f340

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• Fix initial guess bug in boys localization

  sunqm

  committed
  255c6e3

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Commits on Mar 14, 2019

• python3 import fix

  zhcui

  committed
  d175cc6

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• update iao ibo test

  zhcui

  committed
  90c0d75

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Commits on Mar 13, 2019

• fix bug in IAO, add possible k point sampling for IAO

  zhcui

  committed
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Commits on Dec 29, 2018

• Use getattr to replace hasattr

  sunqm

  committed
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Commits on Sep 28, 2018

• Cleanup method dump_flags

  sunqm

  committed
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Commits on Jun 4, 2018

• Add numerical integration code for uniform grid

  sunqm

  committed
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Commits on May 25, 2018

• Add example for PM localization for crystal

  sunqm

  committed
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Commits on May 4, 2018

• Disable Mole initialization in Mole.intor(). It causes error when Mole._bas and Mole.basis are inconsistent

  sunqm

  committed
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• Update examples for atomic calculation. Add project_dm_nr2nr function

  sunqm

  committed
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Commits on May 2, 2018

• Example to customize PM localization for hubbard model

  sunqm

  committed
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Commits on Apr 26, 2018

• Update SOSCF to handle singularity in hessian; Update KSCF default convergence threshold.

  sunqm

  committed
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Commits on Mar 23, 2018

• Some Python3 compatibility problems

  sunqm

  committed
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Commits on Mar 20, 2018

• Global configs

  sunqm

  committed
  7fe4b40

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Commits on Mar 12, 2018

• Extend localization module lo.nao to support PBC condition

  sunqm

  committed
  88c5c09

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• Explicit conversion for SCF object in module ci, cc, mp

  sunqm

  committed
  00b233f

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• Handle UHF/ROHF density matrix in nao localization method

  sunqm

  committed
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Commits on Mar 7, 2018

• Add Apache-2 header

  sunqm

  committed
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Commits on Jan 26, 2018

• Fix upper bound for summation in ecp

  sunqm

  committed
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Commits on Jan 24, 2018

• Fix tests

  sunqm

  committed
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Commits on Dec 30, 2017

• Gradients for ecp integrals

  sunqm

  committed
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Commits on Dec 28, 2017

• Merge branch 'master' of ssh://github.com/sunqm/pyscf into dev

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  sunqm

  committed
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Commits on Dec 27, 2017

• Issue #150. Special initial guess for ecp.

  sunqm

  committed
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Commits on Dec 19, 2017

• Update module layout. Move scf.x2c to x2c module and newton_ah to soscf module

  sunqm

  committed
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Commits on Dec 12, 2017

• Support frozen orbitals in CCSD nuclear gradients

  sunqm

  committed
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Commits on Nov 23, 2017

• Fix errors in tests

  sunqm

  committed
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